EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8052489

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8052489


InChI Key	YEMRRKGCMRSREH-UHFFFAOYSA-N
Smiles	C#CC(=NOCC1OCCO1)C1=CC=CC=C1
InChI	InChI=1S/C13H13NO3/c1-2-12(11-6-4-3-5-7-11)14-17-10-13-15-8-9-16-13/h1,3-7,13H,8-10H2

InChI Key

YEMRRKGCMRSREH-UHFFFAOYSA-N

Smiles

C#CC(=NOCC1OCCO1)C1=CC=CC=C1

InChI

InChI=1S/C13H13NO3/c1-2-12(11-6-4-3-5-7-11)14-17-10-13-15-8-9-16-13/h1,3-7,13H,8-10H2

Property Name	Value
Molecular Formula	C13H13NO3
Molecular Weight	231.09
AlogP	1.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	40.05
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13NO3

Molecular Weight

231.09

AlogP

1.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

40.05

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	74782-23-3
NORMAN SUSDAT
PubChem	121232768
ChemSpider	57523908.0

Resources

Reference

CAS NUMBER

74782-23-3

NORMAN SUSDAT

PubChem

121232768

ChemSpider

57523908.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OXABENTRINIL

Structure

Physicochemical Descriptors

Cross References